N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

C14H14N4O3S2 — CID 3163777

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESCCSc1nnc(NC(=O)CCn2c(=O)oc3ccccc32)s1
InChIInChI=1S/C14H14N4O3S2/c1-2-22-13-17-16-12(23-13)15-11(19)7-8-18-9-5-3-4-6-10(9)21-14(18)20/h3-6H,2,7-8H2,1H3,(H,15,16,19)
InChIKeyBVTLWNUSVVOPIK-UHFFFAOYSA-N
MW350.43 g/mol
LogP2.59
Rot. Bonds6

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (PubChem CID 3163777) has the molecular formula C14H14N4O3S2 and a molecular weight of 350.43 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
PubChem CID3163777
Molecular FormulaC14H14N4O3S2
Molecular Weight350.43 g/mol
Exact Mass350.05
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESCCSc1nnc(NC(=O)CCn2c(=O)oc3ccccc32)s1
InChIInChI=1S/C14H14N4O3S2/c1-2-22-13-17-16-12(23-13)15-11(19)7-8-18-9-5-3-4-6-10(9)21-14(18)20/h3-6H,2,7-8H2,1H3,(H,15,16,19)
InChIKeyBVTLWNUSVVOPIK-UHFFFAOYSA-N
XLogP2.59
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

Cyclopropanecarboxylic acid (5-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-[1,3,4]thiadiazol-2-yl)-amide
CID 647958
2-Ethyl-N-(5-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-[1,3,4]thiadiazol-2-yl)-butyramide
CID 652121
Cyclobutanecarboxylic acid (5-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-[1,3,4]thiadiazol-2-yl)-amide
CID 655694
7-[[5-(2-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2100312
2-(2-oxo-1,3-benzoxazol-3(2H)-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2201162
1-[2-[[5-(2-Methoxyanilino)-1,3,4-thiadiazol-2-yl]thio]-1-oxoethyl]-2-pyrrolidinone
CID 2611539
2-[[5-(4-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2617545
N-(5-{[2-(tert-butylamino)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2981382
N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 3220474
N-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 5308275
N-[5-(2-Methylpiperidin-1-YL)-1,3,4-thiadiazol-2-YL]-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-YL)acetamide
CID 5308448
N-{5-[Bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-YL}-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-YL)acetamide
CID 6620326

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (CID 3163777) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is CCSc1nnc(NC(=O)CCn2c(=O)oc3ccccc32)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is BVTLWNUSVVOPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S2/c1-2-22-13-17-16-12(23-13)15-11(19)7-8-18-9-5-3-4-6-10(9)21-14(18)20/h3-6H,2,7-8H2,1H3,(H,15,16,19).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 350.43 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 3163777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).